N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 562281
• 分子式: C14H23N5O2S2
• 平均质量: 357.49472
• 单一同位素质量: 357.129317
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C14H23N5O2S2/c1-2-22-14-17-16-13(23-14)15-12(21)9-18-7-10(11(20)8-18)19-5-3-4-6-19/h10-11,20H,2-9H2,1H3,(H,15,16,21)/t10-,11-/m0/s1
• InChIKey: KHGORPSIISKVDE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]acetamide
• 别名: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.266247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2829993
• LogD (pH = 7.4): -0.61071575
• Log P: 0.60138416
• 摩尔折射率: 95.4083 cm^3
• 极化性: 35.918182 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6